Computational chemistry is a branch of chemistry that uses principles of computer science to assist in solving chemical problems. It uses the results of theoretical chemistry, incorporated into efficient computer programs, to calculate the structures and properties of molecules and solids. Its necessity arises from the well-known fact that apart from relatively recent results concerning the hydrogen molecular ion (see references therein for more details), the quantum n-body problem cannot be solved analytically, much less in closed form. While its results normally complement the information obtained by chemical experiments, it can in some cases predict hitherto unobserved chemical phenomena. It is widely used in the design of new drugs and materials.
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Some articles on computational chemistry:
... Modern computational chemistry applies components of bonding models to simulate various chemical phenomenon associated with bonding ... Computational chemistry also extends beyond covalent bonding to investigate the interactions of groups of molecules and higher order structure ...
... There are many self-sufficient software packages used by computational chemists ... Quantum chemistry and solid state physics software supporting several methods ...
Famous quotes containing the word chemistry:
“If thought makes free, so does the moral sentiment. The mixtures of spiritual chemistry refuse to be analyzed.”
—Ralph Waldo Emerson (18031882)